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SM ISO690:2012 ARSENE, Ion, COROPCEANU, Eduard, PURCEL, Viorica. DFT study of condensation mechanisms of 4-pyridinecarboxaldehyde with o-, m-, p-aminobenzoic acids. In: Acta et commentationes (Ştiinţe Exacte și ale Naturii), 2022, nr. 1(13), pp. 122-132. ISSN 2537-6284. DOI: https://doi.org/10.36120/2587-3644.v13i1.122-132 |
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Acta et commentationes (Ştiinţe Exacte și ale Naturii) | |||||||
Numărul 1(13) / 2022 / ISSN 2537-6284 /ISSNe 2587-3644 | |||||||
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DOI:https://doi.org/10.36120/2587-3644.v13i1.122-132 | |||||||
CZU: 547:54.057+544.77.051.5 | |||||||
Pag. 122-132 | |||||||
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It was theoretically studied the mechanism of the condensation reaction of 4-pyridinecarboxaldehyde with o-, m- and p-aminobenzoic acids. Theoretical calculations represent a primary advantage in studying these reactions, along with the determination of a wide range of molecular properties. The studied reactions take place in two stages, each stage is accompanied by a transition state and for each stage it is calculated the activation energy. Thermodynamically speaking, all reactions are endothermic and the most convenient from an energetic point of view is the reaction for obtaining 4-(pyridine-3-yl-methylene amino) benzoic acid in methanol with an energy value of 9.98 kcal/mol. |
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Cuvinte-cheie Mechanism, DFT calculations, Schiff bases, energetic stability, transition state, mecanism, calcule DFT, baze Schiff, stabilitatea energică, stare de tranziție |
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<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Arsene, I.I.</dc:creator> <dc:creator>Coropceanu, E.B.</dc:creator> <dc:creator>Purcel, V.</dc:creator> <dc:date>2022-11-08</dc:date> <dc:description xml:lang='en'><p>It was theoretically studied the mechanism of the condensation reaction of 4-pyridinecarboxaldehyde with o-, m- and p-aminobenzoic acids. Theoretical calculations represent a primary advantage in studying these reactions, along with the determination of a wide range of molecular properties. The studied reactions take place in two stages, each stage is accompanied by a transition state and for each stage it is calculated the activation energy. Thermodynamically speaking, all reactions are endothermic and the most convenient from an energetic point of view is the reaction for obtaining 4-(pyridine-3-yl-methylene amino) benzoic acid in methanol with an energy value of 9.98 kcal/mol.</p></dc:description> <dc:description xml:lang='ro'><p>A fost studiat teoretic mecanismul reacției de condensare a 4-piridincarboxaldehidei cu acizii o-, m- și p-aminobenzoici. Calculele teoretice reprezintă un avantaj primordial în studierea acestor reacții, cu determinarea a unei game largi de proprietăți moleculare. Reacțiile studiate decurg în două etape, fiecare etapă este însoțită de câte o stare de tranziție și pentru fiecare etapă calculându-se energia de activare. Termodinamic vorbind, toate reacțiile sunt endoterme și cea mai convenabilă din punct de vedere energetic este reacția de obținere a acidul 4-(piridin-3-il-metilenamino) benzoic în metanol cu valoarea energiei de 9,98 kcal/mol</p></dc:description> <dc:identifier>10.36120/2587-3644.v13i1.122-132</dc:identifier> <dc:source>Acta et commentationes (Ştiinţe Exacte și ale Naturii) 13 (1) 122-132</dc:source> <dc:subject>Mechanism</dc:subject> <dc:subject>DFT calculations</dc:subject> <dc:subject>Schiff bases</dc:subject> <dc:subject>energetic stability</dc:subject> <dc:subject>transition state</dc:subject> <dc:subject>mecanism</dc:subject> <dc:subject>calcule DFT</dc:subject> <dc:subject>baze Schiff</dc:subject> <dc:subject>stabilitatea energică</dc:subject> <dc:subject>stare de tranziție</dc:subject> <dc:title>DFT study of condensation mechanisms of 4-pyridinecarboxaldehyde with o-, m-, p-aminobenzoic acids</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>